(1R,2S)-1,2-dimethyl-N-(1-methylcyclopropyl)-4-[(1-methylpyrazol-4-yl)methyl]-5-oxo-1,2-dihydroimidazo[1,2-a]quinazoline-7-sulfonamide

C21H26N6O3S — CID 170353796

IUPAC(1R,2S)-1,2-dimethyl-N-(1-methylcyclopropyl)-4-[(1-methylpyrazol-4-yl)methyl]-5-oxo-1,2-dihydroimidazo[1,2-a]quinazoline-7-sulfonamide
SMILESC[C@@H]1N=C2N(Cc3cnn(C)c3)C(=O)c3cc(S(=O)(=O)NC4(C)CC4)ccc3N2[C@@H]1C
InChIInChI=1S/C21H26N6O3S/c1-13-14(2)27-18-6-5-16(31(29,30)24-21(3)7-8-21)9-17(18)19(28)26(20(27)23-13)12-15-10-22-25(4)11-15/h5-6,9-11,13-14,24H,7-8,12H2,1-4H3/t13-,14+/m0/s1
InChIKeyIYAUZWPDLIABAG-UONOGXRCSA-N
MW442.55 g/mol
LogP1.86
Rot. Bonds5

About (1R,2S)-1,2-dimethyl-N-(1-methylcyclopropyl)-4-[(1-methylpyrazol-4-yl)methyl]-5-oxo-1,2-dihydroimidazo[1,2-a]quinazoline-7-sulfonamide

(1R,2S)-1,2-dimethyl-N-(1-methylcyclopropyl)-4-[(1-methylpyrazol-4-yl)methyl]-5-oxo-1,2-dihydroimidazo[1,2-a]quinazoline-7-sulfonamide (PubChem CID 170353796) has the molecular formula C21H26N6O3S and a molecular weight of 442.55 g/mol. Its IUPAC name is (1R,2S)-1,2-dimethyl-N-(1-methylcyclopropyl)-4-[(1-methylpyrazol-4-yl)methyl]-5-oxo-1,2-dihydroimidazo[1,2-a]quinazoline-7-sulfonamide.

Molecular Properties

Compound Name(1R,2S)-1,2-dimethyl-N-(1-methylcyclopropyl)-4-[(1-methylpyrazol-4-yl)methyl]-5-oxo-1,2-dihydroimidazo[1,2-a]quinazoline-7-sulfonamide
PubChem CID170353796
Molecular FormulaC21H26N6O3S
Molecular Weight442.55 g/mol
Exact Mass442.18
IUPAC Name(1R,2S)-1,2-dimethyl-N-(1-methylcyclopropyl)-4-[(1-methylpyrazol-4-yl)methyl]-5-oxo-1,2-dihydroimidazo[1,2-a]quinazoline-7-sulfonamide
SMILESC[C@@H]1N=C2N(Cc3cnn(C)c3)C(=O)c3cc(S(=O)(=O)NC4(C)CC4)ccc3N2[C@@H]1C
InChIInChI=1S/C21H26N6O3S/c1-13-14(2)27-18-6-5-16(31(29,30)24-21(3)7-8-21)9-17(18)19(28)26(20(27)23-13)12-15-10-22-25(4)11-15/h5-6,9-11,13-14,24H,7-8,12H2,1-4H3/t13-,14+/m0/s1
InChIKeyIYAUZWPDLIABAG-UONOGXRCSA-N
XLogP1.86
TPSA99.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.55
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(1R)-1-(1-methylazetidin-3-yl)-N-(1-methylcyclopropyl)-4-[(1-methylpyrazol-4-yl)methyl]-5-oxo-1,2-dihydroimidazo[1,2-a]quinazoline-7-sulfonamide
CID 177039669
(1R)-1-[2-[1-(dimethylamino)cyclopropyl]ethynyl]-N-(1-methylcyclopropyl)-4-[(1-methylpyrazol-4-yl)methyl]-5-oxo-1,2-dihydroimidazo[1,2-a]quinazoline-7-sulfonamide
CID 177039780
(1R)-9-cyano-1-methyl-N-(1-methylcyclopropyl)-4-[(1-methylpyrazol-4-yl)methyl]-5-oxo-1,2-dihydroimidazo[1,2-a]quinazoline-7-sulfonamide
CID 170353458
(1R)-4-[(1,2-dimethyl-5-oxopyrazol-3-yl)methyl]-1-methyl-N-(1-methylcyclopropyl)-5-oxo-1,2-dihydroimidazo[1,2-a]quinazoline-7-sulfonamide
CID 170423844
(1R)-1-methyl-N-(1-methylcyclopropyl)-4-[1-(1-methylpyrazol-4-yl)cyclopropyl]-5-oxo-1,2-dihydroimidazo[1,2-a]quinazoline-7-sulfonamide
CID 170353431
N,N-dimethyl-4-[(1R)-1-methyl-7-[(1-methylcyclopropyl)sulfamoyl]-4-[(1-methylpyrazol-4-yl)methyl]-5-oxo-1,2-dihydroimidazo[1,2-a]quinazolin-9-yl]piperazine-1-carboxamide
CID 170353416
(1S)-4-ethyl-N-(1-methylcyclopropyl)-5-oxo-1-propan-2-yl-1,2-dihydroimidazo[1,2-a]quinazoline-7-sulfonamide
CID 170353763
(1R)-4-[(3,5-dimethylimidazol-4-yl)methyl]-1-methyl-N-(1-methylcyclopropyl)-5-oxo-1,2-dihydroimidazo[1,2-a]quinazoline-7-sulfonamide
CID 170353733
(1R)-9-bromo-4-[dideuterio-(1-methylpyrazol-4-yl)methyl]-1-methyl-N-(1-methylcyclopropyl)-5-oxo-1,2-dihydroimidazo[1,2-a]quinazoline-7-sulfonamide
CID 170522986
N-(1-methylcyclopropyl)-1,3-bis[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
CID 121398333
(1R)-1-methyl-N-(1-methylcyclopropyl)-4-(3-methyl-2-oxobutyl)-5-oxo-1,2-dihydroimidazo[1,2-a]quinazoline-7-sulfonamide
CID 170413373
(1R)-1-methyl-N-(1-methylcyclopropyl)-4-[(1-methyl-5-oxopyrrolidin-3-yl)methyl]-5-oxo-1,2-dihydroimidazo[1,2-a]quinazoline-7-sulfonamide
CID 170353403

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1,2-dimethyl-N-(1-methylcyclopropyl)-4-[(1-methylpyrazol-4-yl)methyl]-5-oxo-1,2-dihydroimidazo[1,2-a]quinazoline-7-sulfonamide?
The IUPAC name of (1R,2S)-1,2-dimethyl-N-(1-methylcyclopropyl)-4-[(1-methylpyrazol-4-yl)methyl]-5-oxo-1,2-dihydroimidazo[1,2-a]quinazoline-7-sulfonamide (CID 170353796) is (1R,2S)-1,2-dimethyl-N-(1-methylcyclopropyl)-4-[(1-methylpyrazol-4-yl)methyl]-5-oxo-1,2-dihydroimidazo[1,2-a]quinazoline-7-sulfonamide.
What is the SMILES notation for (1R,2S)-1,2-dimethyl-N-(1-methylcyclopropyl)-4-[(1-methylpyrazol-4-yl)methyl]-5-oxo-1,2-dihydroimidazo[1,2-a]quinazoline-7-sulfonamide?
The canonical SMILES for (1R,2S)-1,2-dimethyl-N-(1-methylcyclopropyl)-4-[(1-methylpyrazol-4-yl)methyl]-5-oxo-1,2-dihydroimidazo[1,2-a]quinazoline-7-sulfonamide is C[C@@H]1N=C2N(Cc3cnn(C)c3)C(=O)c3cc(S(=O)(=O)NC4(C)CC4)ccc3N2[C@@H]1C.
What is the InChIKey of (1R,2S)-1,2-dimethyl-N-(1-methylcyclopropyl)-4-[(1-methylpyrazol-4-yl)methyl]-5-oxo-1,2-dihydroimidazo[1,2-a]quinazoline-7-sulfonamide?
The InChIKey is IYAUZWPDLIABAG-UONOGXRCSA-N. The full InChI is InChI=1S/C21H26N6O3S/c1-13-14(2)27-18-6-5-16(31(29,30)24-21(3)7-8-21)9-17(18)19(28)26(20(27)23-13)12-15-10-22-25(4)11-15/h5-6,9-11,13-14,24H,7-8,12H2,1-4H3/t13-,14+/m0/s1.
What are the key properties of (1R,2S)-1,2-dimethyl-N-(1-methylcyclopropyl)-4-[(1-methylpyrazol-4-yl)methyl]-5-oxo-1,2-dihydroimidazo[1,2-a]quinazoline-7-sulfonamide?
(1R,2S)-1,2-dimethyl-N-(1-methylcyclopropyl)-4-[(1-methylpyrazol-4-yl)methyl]-5-oxo-1,2-dihydroimidazo[1,2-a]quinazoline-7-sulfonamide has a molecular weight of 442.55 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1,2-dimethyl-N-(1-methylcyclopropyl)-4-[(1-methylpyrazol-4-yl)methyl]-5-oxo-1,2-dihydroimidazo[1,2-a]quinazoline-7-sulfonamide is sourced from PubChem (CID 170353796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).